Please use this identifier to cite or link to this item:
https://dspace.ffh.bg.ac.rs/handle/123456789/2299
DC Field | Value | Language |
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dc.contributor.author | Kordić, Branko | en_US |
dc.contributor.author | Dimić, Dušan | en_US |
dc.contributor.author | Despotović, Vesna | en_US |
dc.contributor.author | Jović, Branislav | en_US |
dc.date.accessioned | 2024-07-05T08:23:27Z | - |
dc.date.available | 2024-07-05T08:23:27Z | - |
dc.date.issued | 2024-04-01 | - |
dc.identifier.issn | 01677322 | - |
dc.identifier.uri | https://dspace.ffh.bg.ac.rs/handle/123456789/2299 | - |
dc.description.abstract | In this research, experimental and theoretical spectral analysis of N-monosubstituted benzamides was performed by mid-infrared spectroscopy and density functional theory. The MIR spectroscopic characteristics for N–H∙∙∙O, N–H∙∙∙N and N–H∙∙∙π hydrogen-bonded complexes and also the equilibrium constants for 1:1 complex formation are given. The structures of selected N-substituted benzamides (as proton donors), benzene, acetonitrile, and tetrahydrofuran (as proton acceptors), as well as their complexes, were optimised at the M06-2X/6–311++G(d,p) level of theory. The solvent effect on hydrogen-bonded complexes and the correlations between the equilibrium constants and molecular descriptors of N-monosubstituted benzamides were also investigated using a principal component analysis. | en_US |
dc.relation.ispartof | Journal of Molecular Liquids | en_US |
dc.subject | DFT | en_US |
dc.subject | FT–IR | en_US |
dc.subject | Hydrogen bond | en_US |
dc.subject | Molecular descriptors | en_US |
dc.subject | N-monosubstituted benzamides | en_US |
dc.subject | Solvent effect | en_US |
dc.title | Spectroscopic and theoretical investigation of solvent effect on N–H∙∙∙O, N–H∙∙∙N and N–H∙∙∙π interactions in complexes of N-monosubstituted benzamides | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1016/j.molliq.2024.124472 | - |
dc.identifier.scopus | 2-s2.0-85188738887 | - |
dc.identifier.url | https://api.elsevier.com/content/abstract/scopus_id/85188738887 | - |
dc.relation.volume | 399 | en_US |
item.grantfulltext | none | - |
item.openairetype | Article | - |
item.fulltext | No Fulltext | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.orcid | 0000-0001-8127-5396 | - |
Appears in Collections: | Journal Article |
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